ERRα antagonist-1 - ≥98% , CAS No.1072145-33-5

CAS: 1072145-33-5 Cat. No.: E647584 Molecular Weight: 377.53 EC Number: 820-824-1 PubChem CID: 25015530

GRADE & PURITY ≥98%

Synonyms

ERRalpha antagonist-1 | 3-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-1,3-thiazolidin-2-imine | XSB14533 | DTXSID00648426 | MFCD17676143 | A895670 | (Z)-N-(3-(4,5-Dihydrothiazol-2-yl)thiazolidin-2-yli

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

ERRα antagonist-1 (Compound A) is a selective and high affinity estrogen-related receptor α (ERRα) antagonist. ERRα antagonist-1 inhibits interaction of ERRα with Proliferator-activated Receptor γ Coactivator-1α (PGC-1α) and PGC-1β, the IC 50 values are 170 nM and 180 nM, respectively. ERRα antagonist-1 does not inhibit the interaction of either ERRβ or ERRγ with PGC-1α and PGC-1β coactivator, and also does not inhibit interaction of ERα or ERβ with PGC-1α or SRC-1

Form:Solid

IC50& Target:ERRα

Specifications

Synonyms

ERRalpha antagonist-1 | 3-(4, 5-dihydro-1, 3-thiazol-2-yl)-N-(2-tricyclo[9.4.0.0^{3, 8]pentadeca-1(15), 3, 5, 7, 9, 11, 13-heptaenyl)-1, 3-thiazolidin-2-imine | XSB14533 | DTXSID00648426 | MFCD17676143 | A895670 | (Z)-N-(3-(4, 5-Dihydrothiazol-2-yl)thiazolidin-2-yli

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ERRα antagonist-1 (Compound A) is a selective and high affinity estrogen-related receptor α (ERRα) antagonist. ERRα antagonist-1 inhibits interaction of ERRα with Proliferator-activated Receptor γ Coactivator-1α (PGC-1α) and PGC-1β, the IC 50 values are 1

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CSC(=N1)N2CCSC2=NC3C4=CC=CC=C4C=CC5=CC=CC=C35
• IUPAC Name: 3-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-1,3-thiazolidin-2-imine
• InChIKey: OWLQZFQCFCNPKV-UHFFFAOYSA-N
• INCHI: 1S/C21H19N3S2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)23-21-24(12-14-26-21)20-22-11-13-25-20/h1-10,19H,11-14H2
• Isomeric SMILES: C1CSC(=N1)N2CCSC2=NC3C4=CC=CC=C4C=CC5=CC=CC=C35
• PubChem CID: 25015530
• Molecular Weight: 377.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Thiazolines Thiazolidines Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Meta-thiazoline - Thiazolidine - Isothiourea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (66.22 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 377.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 377.102 Da
• Monoisotopic Mass: 377.102 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1